Morphological transformations mapping of CaXO4 (X = Mo or W) and their surface stability

Autor(es)

Laranjeira, Jose A. S. ; Fabris, Guilherme S. L. ; Albuquerque, Anderson R. ; Ferrer, Mateus M. ; Sambrano, Julio R.

• Tipo de documento: Artigo Científico
• Fonte: MATERIALS TODAY COMMUNICATIONS; v. 33, p. 10-pg., 2022-08-11.

Resumo

The knowledge about the mechanisms of the morphological control of nanoparticles (NPs) is directly correlated with the atomic configurations of their exposed surfaces, which can facilitate materials functionalization ac-cording to the surface-dependent properties. In this context, this study focused on modeling via the density functional theory (DFT) the (001), (100), (101), (103), (110), (111), and (112) surfaces of the CaXO4 (X = Mo or W) (scheelite phase) to offer a comprehensive study of their structural and electronic properties. Additionally, a systematic mapping of the NPs morphology was elaborated as a function of the modulation of the surface en-ergies. For the surfaces of both systems, a stability order of (001) > (112) > (111) > (101) > (110) > (103) > (100) was observed. Differences were observed in both systems concerning the outermost polyhedral distortion and their atomic charges. The band alignment analysis revealed the potential use of both materials in photo -catalytic environmental remediation. The methodology and results presented herein can be useful for targeting the synthesis and functionalization of CaXO4 and related materials. (AU)

• Processo FAPESP: 19/08928-9 - Modelagem e Simulações da Funcionalização de Nanotubos Porosos Inorgânicos
• Beneficiário: Julio Ricardo Sambrano
• Modalidade de apoio: Auxílio à Pesquisa - Regular
• Processo FAPESP: 13/07296-2 - CDMF - Centro de Desenvolvimento de Materiais Funcionais
• Beneficiário: Elson Longo da Silva
• Modalidade de apoio: Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs
• Processo FAPESP: 20/01144-0 - Propriedades eletrônicas, estruturais dos compostos ABO4 (A = Ba, Ca, Cd, Sr e Pb e M = Mo e W) e modelagem das transformações morfológicas de suas nanopartículas
• Beneficiário: José Artigas dos Santos Laranjeira
• Modalidade de apoio: Bolsas no Brasil - Mestrado
• Processo FAPESP: 22/03959-6 - Estruturas bidimensionais para armazenamento de energia e sensores de gases: a teoria direcionada a experimentalistas e para a divulgação científica
• Beneficiário: Julio Ricardo Sambrano
• Modalidade de apoio: Auxílio à Pesquisa - Regular